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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy | |
| Cation | Neutral | Difference | Vertical | Difference | |||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
| Hartrees | -543.7133390 | -544.1601501 | 0.4468111 | 0.0000000 | 544.1601501 | ||||||
| cm-1 | 1294.1 | 1436.7 | -142.6 | ||||||||
| eV | -14795.192 | 0.160 | -14795.032 | -14807.351 | 0.178 | -14807.173 | 12.158 | -0.018 | 12.141 | 0.000 | 14807.351 |